data_7NP # _chem_comp.id 7NP _chem_comp.name "(2S)-7-methoxy-2-methyl-3,4-dihydronaphthalen-1(2H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Bound form of 7-METHOXY-2-(PIPERIDIN-1-YLMETHYL)-3,4-DIHYDRONAPHTHALEN-1(2H)-ONE HYDROCHLORDIDE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-09 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 190.238 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7NP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4PNC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 7NP OAM O1 O 0 1 N N N 23.194 -0.825 8.059 1.613 -2.111 -0.115 OAM 7NP 1 7NP CAJ C1 C 0 1 N N N 24.142 -0.326 8.474 1.533 -0.918 0.086 CAJ 7NP 2 7NP CAB C2 C 0 1 Y N N 24.670 0.911 7.860 0.230 -0.224 0.058 CAB 7NP 3 7NP CAI C3 C 0 1 N N S 24.784 -0.991 9.646 2.765 -0.088 0.381 CAI 7NP 4 7NP CAN C4 C 0 1 N N N 24.703 -2.496 9.446 4.020 -0.847 -0.056 CAN 7NP 5 7NP CAH C5 C 0 1 N N N 26.172 -0.430 9.799 2.640 1.217 -0.415 CAH 7NP 6 7NP CAG C6 C 0 1 N N N 26.144 1.079 9.810 1.435 2.005 0.091 CAG 7NP 7 7NP CAC C7 C 0 1 Y N N 25.653 1.599 8.512 0.180 1.171 0.056 CAC 7NP 8 7NP CAD C8 C 0 1 Y N N 26.161 2.796 8.055 -1.049 1.806 0.025 CAD 7NP 9 7NP CAE C9 C 0 1 Y N N 25.690 3.303 6.887 -2.217 1.068 -0.002 CAE 7NP 10 7NP CAF C10 C 0 1 Y N N 24.701 2.610 6.197 -2.172 -0.320 0.004 CAF 7NP 11 7NP CAA C11 C 0 1 Y N N 24.164 1.437 6.685 -0.951 -0.970 0.033 CAA 7NP 12 7NP OAK O2 O 0 1 N N N 24.291 3.183 5.056 -3.326 -1.039 -0.021 OAK 7NP 13 7NP CAL C12 C 0 1 N N N 23.250 2.628 4.333 -4.549 -0.301 -0.050 CAL 7NP 14 7NP H1 H1 H 0 1 N N N 24.208 -0.736 10.548 2.817 0.132 1.448 H1 7NP 15 7NP H2 H2 H 0 1 N N N 25.172 -3.006 10.301 3.969 -1.046 -1.127 H2 7NP 16 7NP H3 H3 H 0 1 N N N 23.648 -2.800 9.371 4.902 -0.244 0.159 H3 7NP 17 7NP H4 H4 H 0 1 N Y N 25.230 -2.772 8.521 4.083 -1.790 0.487 H4 7NP 18 7NP H5 H5 H 0 1 N N N 26.604 -0.789 10.745 3.544 1.811 -0.284 H5 7NP 19 7NP H6 H6 H 0 1 N N N 26.794 -0.773 8.959 2.506 0.987 -1.472 H6 7NP 20 7NP H7 H7 H 0 1 N N N 27.161 1.459 9.991 1.620 2.321 1.117 H7 7NP 21 7NP H8 H8 H 0 1 N N N 25.476 1.423 10.614 1.296 2.887 -0.535 H8 7NP 22 7NP H9 H9 H 0 1 N N N 26.920 3.321 8.616 -1.096 2.884 0.021 H9 7NP 23 7NP H10 H10 H 0 1 N N N 26.078 4.233 6.498 -3.171 1.574 -0.026 H10 7NP 24 7NP H11 H11 H 0 1 N N N 23.363 0.938 6.159 -0.911 -2.049 0.036 H11 7NP 25 7NP H12 H12 H 0 1 N N N 23.061 3.236 3.436 -4.575 0.324 -0.943 H12 7NP 26 7NP H13 H13 H 0 1 N N N 23.517 1.604 4.033 -5.391 -0.993 -0.068 H13 7NP 27 7NP H14 H14 H 0 1 N N N 22.344 2.603 4.956 -4.615 0.329 0.837 H14 7NP 28 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 7NP CAL OAK SING N N 1 7NP OAK CAF SING N N 2 7NP CAF CAA DOUB Y N 3 7NP CAF CAE SING Y N 4 7NP CAA CAB SING Y N 5 7NP CAE CAD DOUB Y N 6 7NP CAB CAJ SING N N 7 7NP CAB CAC DOUB Y N 8 7NP CAD CAC SING Y N 9 7NP OAM CAJ DOUB N N 10 7NP CAJ CAI SING N N 11 7NP CAC CAG SING N N 12 7NP CAN CAI SING N N 13 7NP CAI CAH SING N N 14 7NP CAH CAG SING N N 15 7NP CAI H1 SING N N 16 7NP CAN H2 SING N N 17 7NP CAN H3 SING N N 18 7NP CAN H4 SING N N 19 7NP CAH H5 SING N N 20 7NP CAH H6 SING N N 21 7NP CAG H7 SING N N 22 7NP CAG H8 SING N N 23 7NP CAD H9 SING N N 24 7NP CAE H10 SING N N 25 7NP CAA H11 SING N N 26 7NP CAL H12 SING N N 27 7NP CAL H13 SING N N 28 7NP CAL H14 SING N N 29 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 7NP SMILES ACDLabs 12.01 "O=C2c1c(ccc(OC)c1)CCC2C" 7NP InChI InChI 1.03 "InChI=1S/C12H14O2/c1-8-3-4-9-5-6-10(14-2)7-11(9)12(8)13/h5-8H,3-4H2,1-2H3/t8-/m0/s1" 7NP InChIKey InChI 1.03 YVPRDJIRFPVNJW-QMMMGPOBSA-N 7NP SMILES_CANONICAL CACTVS 3.385 "COc1ccc2CC[C@H](C)C(=O)c2c1" 7NP SMILES CACTVS 3.385 "COc1ccc2CC[CH](C)C(=O)c2c1" 7NP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]1CCc2ccc(cc2C1=O)OC" 7NP SMILES "OpenEye OEToolkits" 1.7.6 "CC1CCc2ccc(cc2C1=O)OC" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 7NP "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-7-methoxy-2-methyl-3,4-dihydronaphthalen-1(2H)-one" 7NP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-7-methoxy-2-methyl-3,4-dihydro-2H-naphthalen-1-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7NP "Create component" 2014-06-09 RCSB 7NP "Modify synonyms" 2014-06-20 RCSB 7NP "Initial release" 2014-07-23 RCSB 7NP "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7NP _pdbx_chem_comp_synonyms.name "Bound form of 7-METHOXY-2-(PIPERIDIN-1-YLMETHYL)-3,4-DIHYDRONAPHTHALEN-1(2H)-ONE HYDROCHLORDIDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##